Molecular potential energy surfaces constructed from interpolation of systematic fragment surfaces

Collins, Michael A.
July 2007
Journal of Chemical Physics;7/14/2007, Vol. 127 Issue 2, p024104
Academic Journal
A systematic method for approximating the ab initio electronic energy of molecules from the energies of molecular fragments has previously been presented. Here it is shown that this approach provides a feasible, systematic method for constructing a global molecular potential energy surface (PES) for reactions of a moderate-sized molecule from the corresponding surfaces for small molecular fragments. The method is demonstrated by construction of PESs for the reactions of a hydrogen atom with propane and n-pentane.


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